Eesha Andharia | Searcharxiv

arXiv2022

Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z =Al,Si) using first principles calculations

First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is found to be the most stable structure for both compounds. The melting temperatures of both compounds are as high as 2142 K and 2420 K for CrTiCoAl and CrTiCoSi, respectively. The electronic structure calculations using GGA-PBE approach show a half metallic behavior of CrTiCoAl. The spin-down channel exhibits a direct band gap of 0.15 eV, whereas the spin-up channel is metallic making CrTiCoAl a half metallic ferromagnet with 100% spin polarization and an appreciable magnetic moment of -2 Bohr Magnetons. The Curie temperature of CrTiCoAl is well above the room temperature (385K), whereas that of CrTiCoSi is below the room temperature (203K).

cond-mat.mtrl-sci↗

arXiv2018

Exfoliation energy, quasi-particle bandstructure, and excitonic properties of selenium and tellurium atomic chains

Effects that are not captured by the generalized-gradient density-functional theory play a prominent effect on the structural binding, and on the electronic and optical properties of reduced-dimensional and weakly-bound materials. Here, we report the exfoliation energy of selenium and tellurium atomic chains with non-empirical van der Waals corrections, and their electronic and optical properties with the GW and Bethe-Salpeter formalisms. The exfoliation energy is found to be within 0.547 to 0.719 eV/u.c. for the selenium atomic chain, and 0.737 to 0.926 eV/u.c. for the tellurium atomic chain (u.c. stands for unit cell), depending on the approximation for the van der Waals interaction and the numerical tool chosen. The GW electronic bandgap turned out to be 5.22--5.47 (4.44--4.59) eV for the Se (Te) atomic chains, with the lowest bound obtained with the Godby-Needs (GB), and the upper bound to the Hybertsen-Louie (HL) plasmon-pole models (PPMs). The binding energy of the ground-state excitonic state ranges between 2.69 to 2.72 eV for selenium chains within the HL and GB PPM, respectively, and turned out to be 2.35 eV for tellurium chains with both approximations. The ground state excitonic wave function is localized within 50 Å along the axis for both types of atomic chains, and its energy lies within the visible spectrum: blue [2.50(GN)--2.78(HL) eV] for selenium, and yellow--green [2.09(GN)--2.28(HL) eV] for tellurium, which could be useful for LED applications in the visible spectrum.

cond-mat.mes-hall↗